5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile

C16H16ClN5O — CID 133285999

IUPAC5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile
SMILESCOc1ccnc(N2CCN(c3ccc(Cl)cc3C#N)CC2)n1
InChIInChI=1S/C16H16ClN5O/c1-23-15-4-5-19-16(20-15)22-8-6-21(7-9-22)14-3-2-13(17)10-12(14)11-18/h2-5,10H,6-9H2,1H3
InChIKeyZIDCVBPSHXUVOJ-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.34
Rot. Bonds3

About 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile

5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile (PubChem CID 133285999) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile
PubChem CID133285999
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile
SMILESCOc1ccnc(N2CCN(c3ccc(Cl)cc3C#N)CC2)n1
InChIInChI=1S/C16H16ClN5O/c1-23-15-4-5-19-16(20-15)22-8-6-21(7-9-22)14-3-2-13(17)10-12(14)11-18/h2-5,10H,6-9H2,1H3
InChIKeyZIDCVBPSHXUVOJ-UHFFFAOYSA-N
XLogP2.34
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile (CID 133285999) is 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile is COc1ccnc(N2CCN(c3ccc(Cl)cc3C#N)CC2)n1.
What is the InChIKey of 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The InChIKey is ZIDCVBPSHXUVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-23-15-4-5-19-16(20-15)22-8-6-21(7-9-22)14-3-2-13(17)10-12(14)11-18/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile?
5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile has a molecular weight of 329.79 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133285999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).